2-{2-[2-({[(2R,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-methylbutanamido}-3-phenylpropanoic acid

• ChemBase ID: 195214
• Molecular Formular: C37H49N3O6
• Molecular Mass: 631.80146
• Monoisotopic Mass: 631.3621363
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)NC(C(=O)O)Cc3ccccc3)C(C)C)/CC2)CCC2C1CC[C@]1(C2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: C#C[C@@]1(O)CCC2[C@]1(C)CCC1C2CCC2=C/C(=N/OCC(=O)NC(C(=O)NC(C(=O)O)Cc3ccccc3)C(C)C)/CC[C@]12C
• InChI: InChI=1S/C37H49N3O6/c1-6-37(45)19-16-29-27-13-12-25-21-26(14-17-35(25,4)28(27)15-18-36(29,37)5)40-46-22-31(41)39-32(23(2)3)33(42)38-30(34(43)44)20-24-10-8-7-9-11-24/h1,7-11,21,23,27-30,32,45H,12-20,22H2,2-5H3,(H,38,42)(H,39,41)(H,43,44)/t27?,28?,29?,30?,32?,35-,36-,37+/m0/s1
• InChIKey: QOXQKEFDMRHFRC-DDLPWXMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-({[(2R,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-methylbutanamido}-3-phenylpropanoic acid
• IUPAC Traditional name: 2-{2-[2-({[(2R,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-methylbutanamido}-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164251124
• PubChem CID: 16398527

CALCULATED PROPERTIES

• Acid pKa: 3.9925733
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 3.1714706
• LogD (pH = 7.4): 1.6028687
• Log P: 4.333891
• Molar Refractivity: 174.4976 cm^3
• Polarizability: 68.14679 Å^3
• Polar Surface Area: 137.32 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers & Z/E Isomers
• Classification: Derivatives & analogs of Natural Compounds